Information card for entry 7710478

Structure parameters

• Formula: C33 H36 F6 Fe N2 P2
• Calculated formula: C33 H36 F6 Fe N2 P2
• SMILES: [Fe]123456([P](CC[NH]1c1cccc7ccc[n]2c17)(c1ccccc1)c1ccccc1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Electronic Insights into Aminoquinoline-Based PNHN Ligands: Protonation State Dictates Geometry While Coordination Environment Dictates N-H Acidity and Bond Strength
• Authors of publication: Gradiski, Matthew Viktor; Rennie, Benjamin E.; Lough, Alan; Morris, Robert H.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.8865 ± 0.0005 Å
• b: 13.4261 ± 0.0005 Å
• c: 18.1572 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3141.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No